Svetlana Keshtova - 3. Keshtova, S. V.; Keshtova, F. M. Investigation of influence of electrical induction on electrostatic interaction of atoms and molecules in solution. Part I: Dependence of atomic charges in molecule from environment that base on t...

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      Publication Details (including relevant citation   information):

      Inter. J. of   Quant. Chem. 2007. 107. 5. 1126 -1141.

      Abstract:

       
    1.     A new scheme to predict     the behavior of atomic charges in molecules that depend on the     environment is described. This method combines some advantages     of earlier techniques (i.e., partial equalization of orbital     electronegativities; fluctuating charge) and new approaches     (i.e., two systems of and p electrons     considered separately, with the use of new parameters). This     method has avoided mistakes in the concept of dot charges on     atoms. The new technique makes it possible to apply Thole’s     polarizabilities and van der Waals steric radii of atoms in     molecules obtained from natural bond orbital (NBO) steric     analysis. The new parameters demonstrate the degree of     capability of the polarizabilities of atoms and bonds show the     degree of mobility of electrons at creating the bond. The     validity of our approximations is proved at a qualitative     level. This new method can produce results showing good     agreement with the results of ab initio calculations. 

     

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